Ethyl 5-pyrimidinecarboxylate - ≥98% , CAS No.40929-50-8

CAS: 40929-50-8 Cat. No.: E170215 分子式: C₇H₈N₂O₂ 分子量: 152.15 EC番号: 628-882-8

GRADE & PURITY ≥98%

Synonyms

SCHEMBL489451 | A18751 | InChI=1/C7H8N2O2/c1-2-11-7(10)6-3-8-5-9-4-6/h3-5H,2H2,1H | EN300-7261514 | FT-0649923 | SB57551 | Ethyl pyrimidine-5-carboxylate;Ethyl 5-Pyrimidinecarboxylate | ethyl pyrimidine-5-carboxylate | DTXSID90400994 | Ethyl 5-pyrimidinec

Storage

Room temperature

Shipped In

Normal

概要

Ethyl 5-pyrimidinecarboxylate or pyrimidine-5-carboxylic acid ethyl ester can be prepared from 5-bromo-pyrimidine by metalation followed by treating with ethyl cyanoformate.

Specifications

同義語

SCHEMBL489451 | A18751 | InChI=1/C7H8N2O2/c1-2-11-7(10)6-3-8-5-9-4-6/h3-5H,2H2,1H | EN300-7261514 | FT-0649923 | SB57551 | Ethyl pyrimidine-5-carboxylate;Ethyl 5-Pyrimidinecarboxylate | ethyl pyrimidine-5-carboxylate | DTXSID90400994 | Ethyl 5-pyrimidinec

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

パブケム・シド

504762927

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504762927

カノニカル・スマイル

CCOC(=O)C1=CN=CN=C1

IUPAC Name

ethyl pyrimidine-5-carboxylate

InChIKey

YCWDQAKDVQNVAR-UHFFFAOYSA-N

INCHI

1S/C7H8N2O2/c1-2-11-7(10)6-3-8-5-9-4-6/h3-5H,2H2,1H3

異性体SMILES

CCOC(=O)C1=CN=CN=C1

WGKドイツ

3

NSC番号

C7H8N2O2

分子量

152.15

Reaxy-Rn

608322

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=608322&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Level5 Pyrimidinecarboxylic acids and derivatives
          • Level6 Pyrimidinecarboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Pyrimidinecarboxylic acids and derivatives
• Direct Parent: Pyrimidinecarboxylic acids
• Alternative Parents: Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine-5-carboxylic acid - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as pyrimidinecarboxylic acids. These are pyrimidines with a structure containing a carboxyl group attached to the pyrimidine ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

化学的性質と物理的性質

• 屈折率: n20/D: 1.495 (lit.)
• 引火点（°F）: 230 °F
• 引火点（°C）: 110 °C
• 沸点（°C）: 103 °C/12 mmHg (lit.)
• 分子量: 152.150 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 152.059 Da
• Monoisotopic Mass: 152.059 Da
• Topological Polar Surface Area: 52.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 132.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

よくある質問

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 40929-50-8, the molecular formula is C7H8N2O2, and the molecular weight is 152.15 g/mol. InChIKey YCWDQAKDVQNVAR-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.